2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid

C33H25NO2 — CID 164619254

IUPAC2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
SMILESCc1cccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIInChI=1S/C33H25NO2/c1-22-9-6-12-24(19-22)30-21-34(20-25-13-7-11-23-10-2-3-14-26(23)25)31-18-8-17-28(32(30)31)27-15-4-5-16-29(27)33(35)36/h2-19,21H,20H2,1H3,(H,35,36)
InChIKeyHWYHLNIIDQPAIP-UHFFFAOYSA-N
MW467.57 g/mol
LogP8.18
Rot. Bonds5

About 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid

2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid (PubChem CID 164619254) has the molecular formula C33H25NO2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
PubChem CID164619254
Molecular FormulaC33H25NO2
Molecular Weight467.57 g/mol
Exact Mass467.19
IUPAC Name2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
SMILESCc1cccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIInChI=1S/C33H25NO2/c1-22-9-6-12-24(19-22)30-21-34(20-25-13-7-11-23-10-2-3-14-26(23)25)31-18-8-17-28(32(30)31)27-15-4-5-16-29(27)33(35)36/h2-19,21H,20H2,1H3,(H,35,36)
InChIKeyHWYHLNIIDQPAIP-UHFFFAOYSA-N
XLogP8.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid (CID 164619254) is 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid is Cc1cccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
The InChIKey is HWYHLNIIDQPAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO2/c1-22-9-6-12-24(19-22)30-21-34(20-25-13-7-11-23-10-2-3-14-26(23)25)31-18-8-17-28(32(30)31)27-15-4-5-16-29(27)33(35)36/h2-19,21H,20H2,1H3,(H,35,36).
What are the key properties of 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid has a molecular weight of 467.57 g/mol, XLogP of 8.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164619254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).